ChemDB: Chemical Search
Download
Chemical ID: 4909769
Chemical ID:
4909769
Name [?]:
None
SMILES [?]:
C[n+]1cc2cc(c(cc2c3c1c4cc(c(cc4cc3)OC)O)OC)OC
InChi [?]:
InChI=1/C21H19NO4/c1-22-11-13-8-19(25-3)20(26-4)10-15(13)14-6-5-12-7-18(24-2)17(23)9-16(12)21(14)22/h5-11H,1-4H3/p+1
InChi Info:
AuxInfo=1/1/N:1,21,26,24,18,19,16,5,13,8,3,17,4,10,9,12,14,15,6,7,11,2,22,20,25,23/CRV:22+1,23-1/rA:26nCN+CCCCCCCCCCCCCCCCCOCOOCOC/rB:s1;s2;d3;s4;d5;s6;d7;s4s8;d9;d2s10;s11;s12;d13;s14;d15;d12s16;s17;s10d18;s15;s20;s14;s7;s23;s6;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20NO4+ |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -23.436 |
Area: | 530.352 |
Solvation: | -36.6948 |
Coulombic: | -12.8002 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 350.388 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.7 |
LogP (Chemaxon): | -0.52 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|